2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C12H16F4N2O2 — CID 106290682

IUPAC2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CC(F)(F)C(F)F
InChIInChI=1S/C12H16F4N2O2/c13-11(14)12(15,16)7-17-6-4-9(19)18-5-2-1-3-8(18)10(17)20/h8,11H,1-7H2
InChIKeyHTNJXQDZSXAPMW-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.50
Rot. Bonds3

About 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 106290682) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID106290682
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CC(F)(F)C(F)F
InChIInChI=1S/C12H16F4N2O2/c13-11(14)12(15,16)7-17-6-4-9(19)18-5-2-1-3-8(18)10(17)20/h8,11H,1-7H2
InChIKeyHTNJXQDZSXAPMW-UHFFFAOYSA-N
XLogP1.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 106290682) is 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1CC(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is HTNJXQDZSXAPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c13-11(14)12(15,16)7-17-6-4-9(19)18-5-2-1-3-8(18)10(17)20/h8,11H,1-7H2.
What are the key properties of 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 296.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 106290682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).